# generated using pymatgen
data_SiW47S96
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.14455100
_cell_length_b   22.10622300
_cell_length_c   14.20054100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiW47S96
_chemical_formula_sum   'Si1 W47 S96'
_cell_volume   6009.86369232
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Si  Si1  1  -0.000000  0.749791  0.499998  1
  W  W2  1  0.085179  0.877337  0.499998  1
  W  W3  1  -0.000000  0.499602  0.500000  1
  W  W4  1  0.084533  0.622354  0.499998  1
  W  W5  1  0.169873  0.749822  0.499998  1
  W  W6  1  0.249566  0.875263  0.499999  1
  W  W7  1  -0.000000  0.248380  0.499998  1
  W  W8  1  0.085293  0.374552  0.499999  1
  W  W9  1  0.165672  0.498636  0.499998  1
  W  W10  1  0.250674  0.624843  0.499998  1
  W  W11  1  0.333747  0.750417  0.499997  1
  W  W12  1  0.418229  0.875654  0.500000  1
  W  W13  1  0.000000  0.000238  0.499998  1
  W  W14  1  0.081825  0.125627  0.499999  1
  W  W15  1  0.166632  0.250045  0.500000  1
  W  W16  1  0.248090  0.375350  0.499999  1
  W  W17  1  0.333612  0.500327  0.499998  1
  W  W18  1  0.415772  0.625258  0.499997  1
  W  W19  1  0.500000  0.750581  0.499996  1
  W  W20  1  0.581771  0.875655  0.500001  1
  W  W21  1  0.168187  -0.000652  0.499999  1
  W  W22  1  0.251596  0.125116  0.499999  1
  W  W23  1  0.333376  0.249057  0.499999  1
  W  W24  1  0.418628  0.375924  0.499999  1
  W  W25  1  0.500000  0.498943  0.499998  1
  W  W26  1  0.584228  0.625258  0.499999  1
  W  W27  1  0.666254  0.750417  0.500000  1
  W  W28  1  0.750434  0.875263  0.499999  1
  W  W29  1  0.333798  0.000830  0.500000  1
  W  W30  1  0.414739  0.125968  0.499999  1
  W  W31  1  0.500000  0.250549  0.500000  1
  W  W32  1  0.581371  0.375924  0.499999  1
  W  W33  1  0.666389  0.500327  0.500000  1
  W  W34  1  0.749326  0.624843  0.500001  1
  W  W35  1  0.830127  0.749822  0.499999  1
  W  W36  1  0.914821  0.877337  0.499997  1
  W  W37  1  0.500000  -0.001333  0.500002  1
  W  W38  1  0.585261  0.125968  0.499998  1
  W  W39  1  0.666624  0.249057  0.499998  1
  W  W40  1  0.751911  0.375351  0.499999  1
  W  W41  1  0.834328  0.498636  0.499999  1
  W  W42  1  0.915467  0.622354  0.500000  1
  W  W43  1  0.666202  0.000831  0.499999  1
  W  W44  1  0.748405  0.125116  0.499998  1
  W  W45  1  0.833368  0.250045  0.499998  1
  W  W46  1  0.914707  0.374552  0.500000  1
  W  W47  1  0.831813  -0.000653  0.499999  1
  W  W48  1  0.918175  0.125627  0.499998  1
  S  S49  1  0.081857  0.790721  0.394636  1
  S  S50  1  0.167607  0.916997  0.387811  1
  S  S51  1  0.083007  0.540365  0.388072  1
  S  S52  1  0.166919  0.666171  0.390000  1
  S  S53  1  0.251077  0.792305  0.388410  1
  S  S54  1  0.333819  0.917077  0.389674  1
  S  S55  1  0.083056  0.291102  0.389342  1
  S  S56  1  0.166597  0.416596  0.387694  1
  S  S57  1  0.249706  0.541260  0.389759  1
  S  S58  1  0.333241  0.666943  0.389027  1
  S  S59  1  0.416972  0.792143  0.389303  1
  S  S60  1  0.500000  0.916782  0.387584  1
  S  S61  1  0.083917  0.041685  0.390037  1
  S  S62  1  0.166837  0.166373  0.389709  1
  S  S63  1  0.250210  0.291646  0.389655  1
  S  S64  1  0.333187  0.416369  0.389988  1
  S  S65  1  0.416973  0.541801  0.389318  1
  S  S66  1  0.500000  0.666714  0.389739  1
  S  S67  1  0.583028  0.792143  0.389304  1
  S  S68  1  0.666181  0.917077  0.389674  1
  S  S69  1  0.250518  0.041919  0.389119  1
  S  S70  1  0.332992  0.167048  0.387711  1
  S  S71  1  0.416642  0.292106  0.389623  1
  S  S72  1  0.500000  0.417073  0.387217  1
  S  S73  1  0.583027  0.541801  0.389318  1
  S  S74  1  0.666759  0.666944  0.389026  1
  S  S75  1  0.748923  0.792305  0.388411  1
  S  S76  1  0.832393  0.916997  0.387811  1
  S  S77  1  0.417343  0.042192  0.389636  1
  S  S78  1  0.500000  0.166708  0.389999  1
  S  S79  1  0.583358  0.292106  0.389623  1
  S  S80  1  0.666813  0.416369  0.389989  1
  S  S81  1  0.750294  0.541260  0.389758  1
  S  S82  1  0.833082  0.666172  0.389999  1
  S  S83  1  0.918143  0.790722  0.394637  1
  S  S84  1  0.000000  0.916912  0.389842  1
  S  S85  1  0.582658  0.042192  0.389637  1
  S  S86  1  0.667008  0.167047  0.387712  1
  S  S87  1  0.749790  0.291646  0.389655  1
  S  S88  1  0.833403  0.416595  0.387694  1
  S  S89  1  0.916993  0.540365  0.388071  1
  S  S90  1  0.000000  0.668209  0.394488  1
  S  S91  1  0.749482  0.041919  0.389120  1
  S  S92  1  0.833164  0.166372  0.389709  1
  S  S93  1  0.916944  0.291102  0.389342  1
  S  S94  1  -0.000000  0.415341  0.390247  1
  S  S95  1  0.916081  0.041684  0.390039  1
  S  S96  1  -0.000001  0.166537  0.387513  1
  S  S97  1  0.081857  0.790721  0.605365  1
  S  S98  1  0.167608  0.916996  0.612190  1
  S  S99  1  0.083007  0.540365  0.611930  1
  S  S100  1  0.166918  0.666172  0.610002  1
  S  S101  1  0.251077  0.792305  0.611592  1
  S  S102  1  0.333818  0.917078  0.610328  1
  S  S103  1  0.083057  0.291101  0.610656  1
  S  S104  1  0.166597  0.416595  0.612306  1
  S  S105  1  0.249706  0.541259  0.610244  1
  S  S106  1  0.333241  0.666944  0.610976  1
  S  S107  1  0.416971  0.792143  0.610699  1
  S  S108  1  0.500000  0.916783  0.612420  1
  S  S109  1  0.083919  0.041685  0.609963  1
  S  S110  1  0.166837  0.166372  0.610290  1
  S  S111  1  0.250210  0.291646  0.610344  1
  S  S112  1  0.333186  0.416369  0.610013  1
  S  S113  1  0.416973  0.541801  0.610685  1
  S  S114  1  0.500000  0.666714  0.610265  1
  S  S115  1  0.583029  0.792144  0.610699  1
  S  S116  1  0.666182  0.917078  0.610328  1
  S  S117  1  0.250518  0.041920  0.610880  1
  S  S118  1  0.332992  0.167047  0.612286  1
  S  S119  1  0.416643  0.292106  0.610378  1
  S  S120  1  0.500000  0.417073  0.612784  1
  S  S121  1  0.583027  0.541801  0.610684  1
  S  S122  1  0.666760  0.666944  0.610975  1
  S  S123  1  0.748923  0.792305  0.611592  1
  S  S124  1  0.832393  0.916996  0.612191  1
  S  S125  1  0.417342  0.042192  0.610365  1
  S  S126  1  0.500000  0.166707  0.610001  1
  S  S127  1  0.583357  0.292106  0.610377  1
  S  S128  1  0.666814  0.416369  0.610013  1
  S  S129  1  0.750293  0.541260  0.610243  1
  S  S130  1  0.833082  0.666172  0.610001  1
  S  S131  1  0.918143  0.790722  0.605366  1
  S  S132  1  0.000001  0.916912  0.610162  1
  S  S133  1  0.582658  0.042192  0.610366  1
  S  S134  1  0.667008  0.167047  0.612287  1
  S  S135  1  0.749790  0.291646  0.610344  1
  S  S136  1  0.833403  0.416596  0.612305  1
  S  S137  1  0.916993  0.540365  0.611930  1
  S  S138  1  -0.000000  0.668209  0.605513  1
  S  S139  1  0.749482  0.041920  0.610882  1
  S  S140  1  0.833164  0.166372  0.610291  1
  S  S141  1  0.916943  0.291100  0.610656  1
  S  S142  1  -0.000000  0.415340  0.609757  1
  S  S143  1  0.916082  0.041684  0.609964  1
  S  S144  1  -0.000000  0.166537  0.612487  1
